(3S,6E)-3-(butan-2-yl)-6-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione

• ChemBase ID: 190074
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: N1C(=O)/C(=C\c2ccc(cc2)OC)/NC(=O)[C@@H]1C(CC)C
• Canonical SMILES: CCC([C@@H]1NC(=O)/C(=C\c2ccc(cc2)OC)/NC1=O)C
• InChI: InChI=1S/C16H20N2O3/c1-4-10(2)14-16(20)17-13(15(19)18-14)9-11-5-7-12(21-3)8-6-11/h5-10,14H,4H2,1-3H3,(H,17,20)(H,18,19)/b13-9+/t10?,14-/m0/s1
• InChIKey: XPJJUJNUOQADOQ-IQWKAMEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6E)-3-(butan-2-yl)-6-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione
• IUPAC Traditional name: (3E,6S)-3-[(4-methoxyphenyl)methylidene]-6-(sec-butyl)piperazine-2,5-dione

Database IDs

• PubChem SID: 164245984
• PubChem CID: 16397430

CALCULATED PROPERTIES

• Acid pKa: 11.3438225
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6603063
• LogD (pH = 7.4): 1.6602697
• Log P: 1.6603136
• Molar Refractivity: 80.8421 cm^3
• Polarizability: 30.9407 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds